N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C27H34N2O5S2 — CID 98157058

About N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 98157058) has the molecular formula C27H34N2O5S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
• PubChem CID: 98157058
• Molecular Formula: C27H34N2O5S2
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.19
• IUPAC Name: N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
• SMILES: CCCCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C27H34N2O5S2/c1-5-7-8-9-10-17-34-23-16-13-21(18-24(23)33-4)19-25-26(30)29(6-2)27(35-25)28-36(31,32)22-14-11-20(3)12-15-22/h11-16,18-19H,5-10,17H2,1-4H3/b25-19-,28-27?
• InChIKey: FESFLMRVFKMQKT-PAPBZEPUSA-N
• XLogP: 6.03
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 98157058) is N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is CCCCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC.

What is the InChIKey of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?

The InChIKey is FESFLMRVFKMQKT-PAPBZEPUSA-N. The full InChI is InChI=1S/C27H34N2O5S2/c1-5-7-8-9-10-17-34-23-16-13-21(18-24(23)33-4)19-25-26(30)29(6-2)27(35-25)28-36(31,32)22-14-11-20(3)12-15-22/h11-16,18-19H,5-10,17H2,1-4H3/b25-19-,28-27?.

What are the key properties of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?

N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 530.71 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98157058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).